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<h1><span style="font-variant: small-caps">molgw</span> short manual</h1>

<hr>



<h2>Compilation</h2>

<p><span style="font-variant: small-caps">molgw</span> requires working Fortran and C compilers.</p>

<p><span style="font-variant: small-caps">molgw</span> requires three external libraries:
<ul>
 <li><b>BLAS/LAPACK</b> for linear algegra from <a href='http://www.netlib.org/lapack/'>netlib.org</a> or better from the vendor of your specific machine.
 <li><b>Libint</b> for the Coulomb integrals evaluation. <a href='http://sourceforge.net/projects/libint/files/libint-for-mpqc/'>Download Page</a>
 <li><b>Libxc</b> for the exchange-correlation approximation of DFT. <a href='http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:download'>Download Page</a>
</ul>
</p>

<p>The machine-specific compilation options are set up in file <span style="font-family: Courier">~/molgw/src/my_machine.arch</span>.<br>
Examples for this file are provided in folder <span style="font-family: Courier">~/molgw/config/</span>.
</p>


<h2>Input file</h2>

The input file made of two sections:
<ul>
  <li>A fortran namelist named molgw. It starts with <code>&amp;molgw</code> and ends with /.
  <li>A list of atom species and atom positions
</ul>


<p>The shortest input possible:</p>
<div class="codebox">
 <pre>&amp;molgw
   basis='cc-pVDZ'
   scf='lda'
   natom=1
 /
 4    0.0 0.0 0.0  </pre>
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<p>A longer example:</p>
<div class="codebox">
 <pre>&amp;molgw                                                                           
   ! Formaldehyde
   basis='6-31Gs'           ! This is the Pople basis 6-31G*
   gaussian_type='CART'     ! Pople basis set uses cartesian gaussian functions
   basis_path='./basis/'    ! Path to the folder containing the basis files

   scf='pbe'                ! This is not case-sensitive
   postscf='gw'             ! This is not case-sensitive

   print_w='yes'
   natom=4
 /
 C       -0.133221    0.000000    0.000000
 H       -0.734800    0.945057    0.000000
 H       -0.734800   -0.945057    0.000000
 O        1.070770    0.000000    0.000000</pre>
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<p>Other examples can be found in folder <span style="font-family: Courier">~/molgw/tests/</span>.


<h3>List of all the input variables</h3>

<pre>
 namelist /molgw/ scf,postscf,                                             &
                  basis,auxil_basis,basis_path,gaussian_type,no_4center,   &
                  nspin,charge,magnetization,                              &
                  grid_quality,integral_quality,                           &
                  nscf,alpha_mixing,mixing_scheme,tolscf,                  &
                  tda,triplet,eta,frozencore,ncoreg,ncorew,                &
                  ignore_restart,print_matrix,print_eri,print_wfn,print_w, &
                  length_unit,natom
</pre>




<h2>Run the executable</h2>

<p>If the name of the input file is <font face="c">molgw.in</font>, then</p>
<div class="codebox">
 &#36; ./molgw < molgw.in > molgw.out 
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